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VFeRh4

Alexandria ALEX

Alex-ID: agm003753232 · Space group: P4/mmm (#123)

Basic Information

Formula
VFeRh4
Alex-ID
agm003753232
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
186.19
ų
Cell a
5.7207
Å
Cell b
5.7208
Å
Cell c
5.6891
Å
α angle
90.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFeRh4
V
2.00 · 16.7%
Fe
2.00 · 16.7%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3639
eV/atom
Formation energy
0.0883
eV/atom
Corrected total energy
-92.9151
eV
Raw total energy
-92.9151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5917
Total magnetisation
5.3948
μB

Additional Information

Prototype ID

ABC4_524_spg123

Decomposition

V2FeRh9 Fe2Rh VRh3

Computed at

2022-04-19 08:54:27.901716

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003753232).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003753232
data_agm003753232
_cell_length_a     5.72070
_cell_length_b     5.72078
_cell_length_c     5.68910
_cell_angle_alpha  90.06441
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.18640
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.24980 0.74992 0.24859 1.00000
  Rh2 Rh 0.25020 0.24992 0.24859 1.00000
  Rh3 Rh 0.75015 0.74993 0.24858 1.00000
  Rh4 Rh 0.25015 0.75007 0.75142 1.00000
  Rh5 Rh 0.74985 0.24993 0.24858 1.00000
  Rh6 Rh 0.24985 0.25007 0.75142 1.00000
  Rh7 Rh 0.74980 0.75008 0.75141 1.00000
  Rh8 Rh 0.75020 0.25008 0.75141 1.00000
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